(3R,4R)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 419699
• 分子式: C16H26ClN3O2
• 平均质量: 327.84954
• 单一同位素质量: 327.17135477
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C16H26ClN3O2/c1-11-9-20(10-14-15(17)12(2)18-19-14)6-5-16(11,21)13-3-7-22-8-4-13/h11,13,21H,3-10H2,1-2H3,(H,18,19)/t11-,16+/m1/s1
• InChIKey: OOBZLSRDHSLJDS-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.630973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5850511
• LogD (pH = 7.4): 0.8419109
• Log P: 1.0171813
• 摩尔折射率: 88.8857 cm^3
• 极化性: 34.30408 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -1.74
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3